3,5-Dinitrobenzoyl chloride
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Basic information
- CAS
99-33-2- Standard SMILES
O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
NNOHXABAQAGKRZ-UHFFFAOYSA-N- Molecular formula
- C7H3ClN2O5
- Average molar mass
- 230.56 g/mol
- Monoisotopic mass
- 229.97304888
Names & identifiers
- Preferred name
- 3,5-Dinitrobenzoyl chloride
- IUPAC
- 3,5-dinitrobenzoyl chloride
- English name
- 3,5-Dinitrobenzoyl chloride
- Molecular formula
- C7H3ClN2O5
- Molecular weight
- 230.56
Names & synonyms
3,5-Dinitrobenzoyl chloride99-33-2BENZOYL CHLORIDE, 3,5-DINITRO-3,5-Dinitrobenzoic acid chloride5JFA2DVM4DNSC-2697DTXSID2059194RefChem:487071DTXCID0049103202-750-6MFCD000072483,5-Dinitrobenzoylchloride
Show more names
DNBC3,5-dinitrobenzoylDinitrobenzoyl chlorid5-Dinitrobenzoyl chloride3,5-dinitrobenoyl chloride3,5-dinitro-benzoylchlorid3,5-Dinitrobenzoicchloride3,4-DINITROBENZOYL CHLORIDE
CCRIS 3137NSC 2697EINECS 202-750-6UNII-5JFA2DVM4DBRN 0990249AI3-088953,5-dinitrobenzoic chlorideBenzoyl chloride,5-dinitro-
Database identifiers
- CAS
99-33-2- PubChem CID
- 7432
- DTXSID
DTXSID2059194- ChEMBL
CHEMBL2005426- UNII
- 5JFA2DVM4D
- EC Number
- 202-750-6
- Nikkaji
- J3.992F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesDensity
Physical DescriptionSolid; [Merck Index] Light yellow crystals; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 68 · 68-69 °C(lit.)
- Boiling point
- 196 °C11 · 196 °C11 mm Hg(lit.)
- Density
- 1.8836 · 1.8836 (rough estimate)
- vapor density
- 7.6 · 7.6 (vs air)
- refractive index
- 1.629 · 1.6290 (estimate)
- Flash point
- 196 °C/12mm · 196°C/12mm
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Crystals or Crystalline Needles
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoyl chloride, 3,5-dinitro-
Status: Active Update: 04-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20684
3,5-Dinitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Highly irritating; [Merck Index] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Targets the liver and kidney; [Sigma-Aldrich MSDS] Reacts violently with water; May explode on heating; [Alfa Aesar MSDS] See Benzoyl chloride and m-Dinitrobenzene.
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Chemistry & industry
Uses & manufacturing
UsesUsed as a reagent to identify amino acids, acetals, and ketals; [Merck Index]
General Manufacturing InformationBenzoyl chloride, 3,5-dinitro-: ACTIVE
Applications
Uses3,5-dinitrobenzoyl chloride is an important intermediate for organic synthesis.
UsesUsed in photography. This aromatic compound is used by chemists to identify alcohol components in esters and in the fluorometric analysis of creatinine.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
76 records
Compound notes
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